Compound Detail

CHEMBL278995

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL278995
Phase	Preclinical
Structure Type	MOL
InChI Key	KXDIYVPVDBVXES-QNMIOERPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.5

MW (Da)

4.27

ALogP

HBA

HBD

98.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	7.62	7.62	24.0	1
HT-29 CHEMBL384	IC50	7.32	7.32	48.0	1
A549 CHEMBL392	IC50	7.32	7.32	48.0	1
SK-MEL-28 CHEMBL614919	IC50	7.32	7.32	48.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	24.0	nM	7.62	In vitro cytotoxicity against the P-388 (from DBA/2 mouse) neoplastic cell line	14980682
A549	IC50	=	48.0	nM	7.32	In vitro cytotoxicity against the A-549 (human lung carcinoma) neoplastic cell l...	14980682
HT-29	IC50	=	48.0	nM	7.32	In vitro cytotoxicity against the HT-29 (human colon carcinoma) neoplastic cell ...	14980682
SK-MEL-28	IC50	=	48.0	nM	7.32	In vitro cytotoxicity against MEL-28 (human malign melanoma) neoplastic cell lin...	14980682

PubMed	DOI	Target Context	# Activities
14980682	10.1016/j.bmcl.2003.12.039	P388	1
14980682	10.1016/j.bmcl.2003.12.039	A549	1
14980682	10.1016/j.bmcl.2003.12.039	HT-29	1
14980682	10.1016/j.bmcl.2003.12.039	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine